octhilinone_CONF330_water

Title:	octhilinone_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380049
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF330_water
S	-1.764768	0.637207	1.171344
O	-2.469227	0.274836	-2.507780
N	-1.984259	-0.149851	-0.312947
C	2.154740	-1.930862	-0.342599
C	0.748172	-1.599542	0.139023
C	3.230890	-1.748126	0.725907
C	-0.317113	-1.908703	-0.903834
C	3.288249	-0.361544	1.363733
C	-1.735072	-1.575841	-0.462750
C	3.505157	0.778451	0.376392
C	3.637034	2.128123	1.066388
C	-2.299188	0.677795	-1.358519
C	-2.393263	2.040965	-0.864828
C	-2.129661	2.144624	0.447903
H	2.386349	-1.318041	-1.219302
H	2.181800	-2.968015	-0.690520
H	0.702786	-0.541767	0.411878
H	0.530515	-2.159922	1.055349
H	4.206064	-1.978450	0.285960
H	3.074512	-2.489502	1.515547
H	-0.296734	-2.976255	-1.140056
H	-0.097028	-1.383296	-1.837447
H	4.099243	-0.352110	2.098747
H	2.373142	-0.173933	1.934923
H	-1.969047	-2.065632	0.483722
H	-2.455753	-1.950056	-1.189100
H	4.403298	0.579732	-0.216714
H	2.676018	0.821315	-0.335516
H	2.738513	2.369753	1.637691
H	4.478994	2.138683	1.761221
H	3.793909	2.933586	0.347795
H	-2.647039	2.871323	-1.505986
H	-2.128646	3.038824	1.053693

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.694331
S1	C14	1.711380
O2	C12	1.229671
N3	C12	1.370182
N3	C9	1.455329
C4	C5	1.523209
C4	C6	1.527480
C4	H15	1.094441
C4	H16	1.094289
C5	H18	1.095926
C5	H17	1.093342
C5	C7	1.522486
C6	C8	1.527325
C6	H20	1.094360
C6	H19	1.094334
C7	C9	1.521828
C7	H21	1.093565
C7	H22	1.093674
C8	H24	1.094932
C8	H23	1.094553
C8	C10	1.523640
C9	H25	1.091077
C9	H26	1.089496
C10	C11	1.521545
C10	H28	1.093674
C10	H27	1.094496
C11	H30	1.091696
C11	H29	1.091839
C11	H31	1.090760
C12	C13	1.452864
C13	C14	1.342942
C13	H32	1.079343
C14	H33	1.080082

Solvation input


CPCM Dielectric	-0.02601380Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85534358	Eh
Nuclear Repulsion	1028.18898644	Eh
Electronic Energy	-1987.04433001	Eh
One Electron Energy	-3350.69657720	Eh
Two Electron Energy	1363.65224719	Eh
Potential Energy	-1914.37367608	Eh
Kinetic Energy	955.51833251	Eh
Virial Ratio	2.00349236
Dispersion correction	-0.013578991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.59074	-26.01104	0.57970
y	-5.33997	5.55693	0.21696
z	4.12237	-1.94024	2.18213
μ [Debye]			5.76536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85534358	Eh
Final Single Point Energy	-958.86892257
CPCM Dielectric	-0.0260138	Eh
Nuclear Repulsion	1028.18898644	Eh
Dispersion correction	-0.013578991	Eh

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